1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea

C20H14Cl2N4O2S — CID 122508679

IUPAC1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea
SMILESO=C1CC(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)=Nc2cscc2N1
InChIInChI=1S/C20H14Cl2N4O2S/c21-14-6-5-13(7-15(14)22)24-20(28)23-12-3-1-11(2-4-12)16-8-19(27)26-18-10-29-9-17(18)25-16/h1-7,9-10H,8H2,(H,26,27)(H2,23,24,28)
InChIKeySUAFQVNOARXKCG-UHFFFAOYSA-N
MW445.33 g/mol
LogP6.16
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea

1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea (PubChem CID 122508679) has the molecular formula C20H14Cl2N4O2S and a molecular weight of 445.33 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea
PubChem CID122508679
Molecular FormulaC20H14Cl2N4O2S
Molecular Weight445.33 g/mol
Exact Mass444.02
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea
SMILESO=C1CC(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)=Nc2cscc2N1
InChIInChI=1S/C20H14Cl2N4O2S/c21-14-6-5-13(7-15(14)22)24-20(28)23-12-3-1-11(2-4-12)16-8-19(27)26-18-10-29-9-17(18)25-16/h1-7,9-10H,8H2,(H,26,27)(H2,23,24,28)
InChIKeySUAFQVNOARXKCG-UHFFFAOYSA-N
XLogP6.16
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea (CID 122508679) is 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea is O=C1CC(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)=Nc2cscc2N1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea?
The InChIKey is SUAFQVNOARXKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O2S/c21-14-6-5-13(7-15(14)22)24-20(28)23-12-3-1-11(2-4-12)16-8-19(27)26-18-10-29-9-17(18)25-16/h1-7,9-10H,8H2,(H,26,27)(H2,23,24,28).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea?
1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea has a molecular weight of 445.33 g/mol, XLogP of 6.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea is sourced from PubChem (CID 122508679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).