N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide

C36H44N8O13S3 — CID 157141899

IUPACN-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide
SMILESCCOc1cc2c(cc1S(=O)(=O)NC(=O)NC)CC(NC(=O)N1CC=CC1=O)CO2.CCOc1cc2c(cc1S(=O)(=O)NC(=S)NC)CC(NC(=O)N1CC=CC1=O)CO2
InChIInChI=1S/C18H22N4O7S.C18H22N4O6S2/c1-3-28-14-9-13-11(8-15(14)30(26,27)21-17(24)19-2)7-12(10-29-13)20-18(25)22-6-4-5-16(22)23;1-3-27-14-9-13-11(8-15(14)30(25,26)21-17(29)19-2)7-12(10-28-13)20-18(24)22-6-4-5-16(22)23/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H,20,25)(H2,19,21,24);4-5,8-9,12H,3,6-7,10H2,1-2H3,(H,20,24)(H2,19,21,29)
InChIKeyAKGZJFBXRONAJO-UHFFFAOYSA-N
MW892.99 g/mol
LogP0.39
Rot. Bonds10

About N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide

N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide (PubChem CID 157141899) has the molecular formula C36H44N8O13S3 and a molecular weight of 892.99 g/mol. Its IUPAC name is N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide
PubChem CID157141899
Molecular FormulaC36H44N8O13S3
Molecular Weight892.99 g/mol
Exact Mass892.22
IUPAC NameN-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide
SMILESCCOc1cc2c(cc1S(=O)(=O)NC(=O)NC)CC(NC(=O)N1CC=CC1=O)CO2.CCOc1cc2c(cc1S(=O)(=O)NC(=S)NC)CC(NC(=O)N1CC=CC1=O)CO2
InChIInChI=1S/C18H22N4O7S.C18H22N4O6S2/c1-3-28-14-9-13-11(8-15(14)30(26,27)21-17(24)19-2)7-12(10-29-13)20-18(25)22-6-4-5-16(22)23;1-3-27-14-9-13-11(8-15(14)30(25,26)21-17(29)19-2)7-12(10-28-13)20-18(24)22-6-4-5-16(22)23/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H,20,25)(H2,19,21,24);4-5,8-9,12H,3,6-7,10H2,1-2H3,(H,20,24)(H2,19,21,29)
InChIKeyAKGZJFBXRONAJO-UHFFFAOYSA-N
XLogP0.39
TPSA269.21 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.99
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide with MolForge

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Related Compounds

S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
CID 22100476
S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
CID 22100490
5-chloro-N-[[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2-methoxybenzamide
CID 18973639
1-(4-ethoxyphenyl)-3-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 22580920
N-[[7-ethoxy-6-(ethylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 18973638
S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
CID 22100468
2-[4-ethoxy-3-(methylcarbamoylsulfamoyl)phenyl]-N-[2-(furan-3-yl)propan-2-yl]acetamide
CID 19971142
2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 19971228
1-cycloheptyl-3-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 22580903
N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 95117126
2-[4-ethoxy-3-(methylcarbamothioylsulfamoyl)phenyl]-N-[1-(1H-pyrrol-2-yl)propyl]acetamide
CID 19971071
N-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-4-ethoxybenzenesulfonamide
CID 53210068

Frequently Asked Questions

What is the IUPAC name of N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide?
The IUPAC name of N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide (CID 157141899) is N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide.
What is the SMILES notation for N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide?
The canonical SMILES for N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide is CCOc1cc2c(cc1S(=O)(=O)NC(=O)NC)CC(NC(=O)N1CC=CC1=O)CO2.CCOc1cc2c(cc1S(=O)(=O)NC(=S)NC)CC(NC(=O)N1CC=CC1=O)CO2.
What is the InChIKey of N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide?
The InChIKey is AKGZJFBXRONAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O7S.C18H22N4O6S2/c1-3-28-14-9-13-11(8-15(14)30(26,27)21-17(24)19-2)7-12(10-29-13)20-18(25)22-6-4-5-16(22)23;1-3-27-14-9-13-11(8-15(14)30(25,26)21-17(29)19-2)7-12(10-28-13)20-18(24)22-6-4-5-16(22)23/h4-5,8-9,12H,3,6-7,10H2,1-2H3,(H,20,25)(H2,19,21,24);4-5,8-9,12H,3,6-7,10H2,1-2H3,(H,20,24)(H2,19,21,29).
What are the key properties of N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide?
N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide has a molecular weight of 892.99 g/mol, XLogP of 0.39, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-ethoxy-6-(methylcarbamothioylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide;N-[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]-5-oxo-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 157141899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).