1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea

C30H35FN6O3S2 — CID 101436760

IUPAC1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea
SMILESCCCN(CCC)c1cc2c(cc1NC(=O)Nc1ccc(SC)cc1)NC(=O)[C@@H](NC(=O)Nc1ccc(F)cc1)CS2
InChIInChI=1S/C30H35FN6O3S2/c1-4-14-37(15-5-2)26-17-27-24(16-23(26)35-29(39)33-21-10-12-22(41-3)13-11-21)34-28(38)25(18-42-27)36-30(40)32-20-8-6-19(31)7-9-20/h6-13,16-17,25H,4-5,14-15,18H2,1-3H3,(H,34,38)(H2,32,36,40)(H2,33,35,39)/t25-/m0/s1
InChIKeyPDUPLRSIKBQWGO-VWLOTQADSA-N
MW610.78 g/mol
LogP7.05
Rot. Bonds10

About 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea

1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 101436760) has the molecular formula C30H35FN6O3S2 and a molecular weight of 610.78 g/mol. Its IUPAC name is 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea
PubChem CID101436760
Molecular FormulaC30H35FN6O3S2
Molecular Weight610.78 g/mol
Exact Mass610.22
IUPAC Name1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea
SMILESCCCN(CCC)c1cc2c(cc1NC(=O)Nc1ccc(SC)cc1)NC(=O)[C@@H](NC(=O)Nc1ccc(F)cc1)CS2
InChIInChI=1S/C30H35FN6O3S2/c1-4-14-37(15-5-2)26-17-27-24(16-23(26)35-29(39)33-21-10-12-22(41-3)13-11-21)34-28(38)25(18-42-27)36-30(40)32-20-8-6-19(31)7-9-20/h6-13,16-17,25H,4-5,14-15,18H2,1-3H3,(H,34,38)(H2,32,36,40)(H2,33,35,39)/t25-/m0/s1
InChIKeyPDUPLRSIKBQWGO-VWLOTQADSA-N
XLogP7.05
TPSA114.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea 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 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea (CID 101436760) is 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea is CCCN(CCC)c1cc2c(cc1NC(=O)Nc1ccc(SC)cc1)NC(=O)[C@@H](NC(=O)Nc1ccc(F)cc1)CS2.
What is the InChIKey of 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is PDUPLRSIKBQWGO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35FN6O3S2/c1-4-14-37(15-5-2)26-17-27-24(16-23(26)35-29(39)33-21-10-12-22(41-3)13-11-21)34-28(38)25(18-42-27)36-30(40)32-20-8-6-19(31)7-9-20/h6-13,16-17,25H,4-5,14-15,18H2,1-3H3,(H,34,38)(H2,32,36,40)(H2,33,35,39)/t25-/m0/s1.
What are the key properties of 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea?
1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 610.78 g/mol, XLogP of 7.05, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-8-(dipropylamino)-3-[(4-fluorophenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 101436760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).