N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide

C27H22ClN3OS — CID 56628289

IUPACN-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide
SMILESCc1ccccc1C(=S)Nc1ccc(C(=O)C2Nc3ccccc3Cn3c(Cl)ccc32)cc1
InChIInChI=1S/C27H22ClN3OS/c1-17-6-2-4-8-21(17)27(33)29-20-12-10-18(11-13-20)26(32)25-23-14-15-24(28)31(23)16-19-7-3-5-9-22(19)30-25/h2-15,25,30H,16H2,1H3,(H,29,33)
InChIKeyXOJJDHXJZYDBSN-UHFFFAOYSA-N
MW472.01 g/mol
LogP6.64
Rot. Bonds4

About N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide

N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide (PubChem CID 56628289) has the molecular formula C27H22ClN3OS and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide
PubChem CID56628289
Molecular FormulaC27H22ClN3OS
Molecular Weight472.01 g/mol
Exact Mass471.12
IUPAC NameN-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide
SMILESCc1ccccc1C(=S)Nc1ccc(C(=O)C2Nc3ccccc3Cn3c(Cl)ccc32)cc1
InChIInChI=1S/C27H22ClN3OS/c1-17-6-2-4-8-21(17)27(33)29-20-12-10-18(11-13-20)26(32)25-23-14-15-24(28)31(23)16-19-7-3-5-9-22(19)30-25/h2-15,25,30H,16H2,1H3,(H,29,33)
InChIKeyXOJJDHXJZYDBSN-UHFFFAOYSA-N
XLogP6.64
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide?
The IUPAC name of N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide (CID 56628289) is N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide is Cc1ccccc1C(=S)Nc1ccc(C(=O)C2Nc3ccccc3Cn3c(Cl)ccc32)cc1.
What is the InChIKey of N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide?
The InChIKey is XOJJDHXJZYDBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3OS/c1-17-6-2-4-8-21(17)27(33)29-20-12-10-18(11-13-20)26(32)25-23-14-15-24(28)31(23)16-19-7-3-5-9-22(19)30-25/h2-15,25,30H,16H2,1H3,(H,29,33).
What are the key properties of N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide?
N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide has a molecular weight of 472.01 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 56628289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).