2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide

C26H22FN3O4S — CID 997934

IUPAC2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccccc3F)c(=Nc3sc4c(c3C(N)=O)CCCC4)oc12
InChIInChI=1S/C26H22FN3O4S/c1-33-19-11-6-7-14-13-16(24(32)29-18-10-4-3-9-17(18)27)25(34-22(14)19)30-26-21(23(28)31)15-8-2-5-12-20(15)35-26/h3-4,6-7,9-11,13H,2,5,8,12H2,1H3,(H2,28,31)(H,29,32)
InChIKeyNVAHQSFMFBAMLV-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.10
Rot. Bonds5

About 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide

2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide (PubChem CID 997934) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide
PubChem CID997934
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccccc3F)c(=Nc3sc4c(c3C(N)=O)CCCC4)oc12
InChIInChI=1S/C26H22FN3O4S/c1-33-19-11-6-7-14-13-16(24(32)29-18-10-4-3-9-17(18)27)25(34-22(14)19)30-26-21(23(28)31)15-8-2-5-12-20(15)35-26/h3-4,6-7,9-11,13H,2,5,8,12H2,1H3,(H2,28,31)(H,29,32)
InChIKeyNVAHQSFMFBAMLV-UHFFFAOYSA-N
XLogP5.10
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide?
The IUPAC name of 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide (CID 997934) is 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide.
What is the SMILES notation for 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide?
The canonical SMILES for 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide is COc1cccc2cc(C(=O)Nc3ccccc3F)c(=Nc3sc4c(c3C(N)=O)CCCC4)oc12.
What is the InChIKey of 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide?
The InChIKey is NVAHQSFMFBAMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-33-19-11-6-7-14-13-16(24(32)29-18-10-4-3-9-17(18)27)25(34-22(14)19)30-26-21(23(28)31)15-8-2-5-12-20(15)35-26/h3-4,6-7,9-11,13H,2,5,8,12H2,1H3,(H2,28,31)(H,29,32).
What are the key properties of 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide?
2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(2-fluorophenyl)-8-methoxychromene-3-carboxamide is sourced from PubChem (CID 997934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).