S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate

C20H22ClN3O7S2 — CID 22100490

IUPACS-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
SMILESCNSC(=O)NS(=O)(=O)c1cc2c(cc1OC)OCC(NC(=O)c1cc(Cl)ccc1OC)C2
InChIInChI=1S/C20H22ClN3O7S2/c1-22-32-20(26)24-33(27,28)18-7-11-6-13(10-31-16(11)9-17(18)30-3)23-19(25)14-8-12(21)4-5-15(14)29-2/h4-5,7-9,13,22H,6,10H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMRIVUQWTNVOGAN-UHFFFAOYSA-N
MW516.00 g/mol
LogP2.36
Rot. Bonds7

About S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate

S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate (PubChem CID 22100490) has the molecular formula C20H22ClN3O7S2 and a molecular weight of 516.00 g/mol. Its IUPAC name is S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate.

Molecular Properties

Compound NameS-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
PubChem CID22100490
Molecular FormulaC20H22ClN3O7S2
Molecular Weight516.00 g/mol
Exact Mass515.06
IUPAC NameS-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
SMILESCNSC(=O)NS(=O)(=O)c1cc2c(cc1OC)OCC(NC(=O)c1cc(Cl)ccc1OC)C2
InChIInChI=1S/C20H22ClN3O7S2/c1-22-32-20(26)24-33(27,28)18-7-11-6-13(10-31-16(11)9-17(18)30-3)23-19(25)14-8-12(21)4-5-15(14)29-2/h4-5,7-9,13,22H,6,10H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMRIVUQWTNVOGAN-UHFFFAOYSA-N
XLogP2.36
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

S-(propylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
CID 22100468
5-chloro-2-methoxy-N-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]benzenesulfonamide
CID 95117179
S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-phenylsulfanylphenyl]sulfonylcarbamothioate
CID 18476520
S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
CID 22100476
5-chloro-N-[[6-(ethylcarbamoylsulfamoyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]methyl]-2-methoxybenzamide
CID 18973615
N-(azetidin-3-yl)-5-chloro-2-methoxybenzamide
CID 66186533
S-(methylamino) N-[5-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(trifluoromethoxy)thiophen-2-yl]sulfonylcarbamothioate
CID 19065194
5-chloro-N-[[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2-methoxybenzamide
CID 18973639
5-chloro-2-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 848313
5-chloro-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-methoxybenzamide
CID 108552297
N-(2-aminocyclopropyl)-5-chloro-2-methoxybenzamide
CID 43593837
5-chloro-2-methoxy-N-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548591

Frequently Asked Questions

What is the IUPAC name of S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
The IUPAC name of S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate (CID 22100490) is S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate.
What is the SMILES notation for S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
The canonical SMILES for S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate is CNSC(=O)NS(=O)(=O)c1cc2c(cc1OC)OCC(NC(=O)c1cc(Cl)ccc1OC)C2.
What is the InChIKey of S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
The InChIKey is MRIVUQWTNVOGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O7S2/c1-22-32-20(26)24-33(27,28)18-7-11-6-13(10-31-16(11)9-17(18)30-3)23-19(25)14-8-12(21)4-5-15(14)29-2/h4-5,7-9,13,22H,6,10H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate has a molecular weight of 516.00 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylamino) N-[[3-[(5-chloro-2-methoxybenzoyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate is sourced from PubChem (CID 22100490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).