1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea

C26H27F2N5O4S — CID 175622730

IUPAC1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea
SMILESCOc1ccc(NCN(Cc2cc(C)c(F)c(F)c2)C(=O)N(Cc2cc3c([nH]c2=O)SCC3)C(N)=O)cc1
InChIInChI=1S/C26H27F2N5O4S/c1-15-9-16(10-21(27)22(15)28)12-32(14-30-19-3-5-20(37-2)6-4-19)26(36)33(25(29)35)13-18-11-17-7-8-38-24(17)31-23(18)34/h3-6,9-11,30H,7-8,12-14H2,1-2H3,(H2,29,35)(H,31,34)
InChIKeyUOAQJECJIKENKX-UHFFFAOYSA-N
MW543.60 g/mol
LogP4.19
Rot. Bonds8

About 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea

1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea (PubChem CID 175622730) has the molecular formula C26H27F2N5O4S and a molecular weight of 543.60 g/mol. Its IUPAC name is 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea.

Molecular Properties

Compound Name1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea
PubChem CID175622730
Molecular FormulaC26H27F2N5O4S
Molecular Weight543.60 g/mol
Exact Mass543.18
IUPAC Name1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea
SMILESCOc1ccc(NCN(Cc2cc(C)c(F)c(F)c2)C(=O)N(Cc2cc3c([nH]c2=O)SCC3)C(N)=O)cc1
InChIInChI=1S/C26H27F2N5O4S/c1-15-9-16(10-21(27)22(15)28)12-32(14-30-19-3-5-20(37-2)6-4-19)26(36)33(25(29)35)13-18-11-17-7-8-38-24(17)31-23(18)34/h3-6,9-11,30H,7-8,12-14H2,1-2H3,(H2,29,35)(H,31,34)
InChIKeyUOAQJECJIKENKX-UHFFFAOYSA-N
XLogP4.19
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea?
The IUPAC name of 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea (CID 175622730) is 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea.
What is the SMILES notation for 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea?
The canonical SMILES for 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea is COc1ccc(NCN(Cc2cc(C)c(F)c(F)c2)C(=O)N(Cc2cc3c([nH]c2=O)SCC3)C(N)=O)cc1.
What is the InChIKey of 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea?
The InChIKey is UOAQJECJIKENKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4S/c1-15-9-16(10-21(27)22(15)28)12-32(14-30-19-3-5-20(37-2)6-4-19)26(36)33(25(29)35)13-18-11-17-7-8-38-24(17)31-23(18)34/h3-6,9-11,30H,7-8,12-14H2,1-2H3,(H2,29,35)(H,31,34).
What are the key properties of 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea?
1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea has a molecular weight of 543.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-[(3,4-difluoro-5-methylphenyl)methyl]-3-[(4-methoxyanilino)methyl]-1-[(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)methyl]urea is sourced from PubChem (CID 175622730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).