S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate

C18H22N4O6S2 — CID 22100476

IUPACS-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
SMILESCCc1cc2c(cc1S(=O)(=O)NC(=O)SNC)CC(NC(=O)N1CC=CC1=O)CO2
InChIInChI=1S/C18H22N4O6S2/c1-3-11-8-14-12(9-15(11)30(26,27)21-18(25)29-19-2)7-13(10-28-14)20-17(24)22-6-4-5-16(22)23/h4-5,8-9,13,19H,3,6-7,10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyRGRRGBFZEXJNGB-UHFFFAOYSA-N
MW454.53 g/mol
LogP0.93
Rot. Bonds5

About S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate

S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate (PubChem CID 22100476) has the molecular formula C18H22N4O6S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate.

Molecular Properties

Compound NameS-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
PubChem CID22100476
Molecular FormulaC18H22N4O6S2
Molecular Weight454.53 g/mol
Exact Mass454.10
IUPAC NameS-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
SMILESCCc1cc2c(cc1S(=O)(=O)NC(=O)SNC)CC(NC(=O)N1CC=CC1=O)CO2
InChIInChI=1S/C18H22N4O6S2/c1-3-11-8-14-12(9-15(11)30(26,27)21-18(25)29-19-2)7-13(10-28-14)20-17(24)22-6-4-5-16(22)23/h4-5,8-9,13,19H,3,6-7,10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyRGRRGBFZEXJNGB-UHFFFAOYSA-N
XLogP0.93
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
The IUPAC name of S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate (CID 22100476) is S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate.
What is the SMILES notation for S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
The canonical SMILES for S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate is CCc1cc2c(cc1S(=O)(=O)NC(=O)SNC)CC(NC(=O)N1CC=CC1=O)CO2.
What is the InChIKey of S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
The InChIKey is RGRRGBFZEXJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S2/c1-3-11-8-14-12(9-15(11)30(26,27)21-18(25)29-19-2)7-13(10-28-14)20-17(24)22-6-4-5-16(22)23/h4-5,8-9,13,19H,3,6-7,10H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate?
S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate has a molecular weight of 454.53 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylamino) N-[[7-ethyl-3-[(5-oxo-2H-pyrrole-1-carbonyl)amino]-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate is sourced from PubChem (CID 22100476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).