ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate

C22H23ClN4O3S — CID 59713882

IUPACethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
SMILESCCOC(=O)CCNC(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C22H23ClN4O3S/c1-3-30-18(28)11-12-24-22(31)26-20-21(29)27(2)17-10-9-15(23)13-16(17)19(25-20)14-7-5-4-6-8-14/h4-10,13,20H,3,11-12H2,1-2H3,(H2,24,26,31)
InChIKeyMYCBJTFVTDHSDQ-UHFFFAOYSA-N
MW458.97 g/mol
LogP2.90
Rot. Bonds6

About ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate

ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate (PubChem CID 59713882) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
PubChem CID59713882
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Nameethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
SMILESCCOC(=O)CCNC(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C22H23ClN4O3S/c1-3-30-18(28)11-12-24-22(31)26-20-21(29)27(2)17-10-9-15(23)13-16(17)19(25-20)14-7-5-4-6-8-14/h4-10,13,20H,3,11-12H2,1-2H3,(H2,24,26,31)
InChIKeyMYCBJTFVTDHSDQ-UHFFFAOYSA-N
XLogP2.90
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713989
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea
CID 142255339
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 59714465
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
CID 59713663
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)ethyl]thiourea
CID 59714358
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea
CID 59714459
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 59714318
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-methyl-2-pyridinyl)thiourea
CID 59714193
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methyl-1,2-thiazol-5-yl)thiourea
CID 59714549
1-(2-bromophenyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate?
The IUPAC name of ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate (CID 59713882) is ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate.
What is the SMILES notation for ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate?
The canonical SMILES for ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate is CCOC(=O)CCNC(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate?
The InChIKey is MYCBJTFVTDHSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-3-30-18(28)11-12-24-22(31)26-20-21(29)27(2)17-10-9-15(23)13-16(17)19(25-20)14-7-5-4-6-8-14/h4-10,13,20H,3,11-12H2,1-2H3,(H2,24,26,31).
What are the key properties of ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate?
ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate has a molecular weight of 458.97 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate is sourced from PubChem (CID 59713882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).