5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide

C17H17ClN2O4S2 — CID 20887803

IUPAC5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(N2CCOc3ccc(Cl)cc32)s1
InChIInChI=1S/C17H17ClN2O4S2/c18-11-1-2-14-13(9-11)20(6-7-24-14)16-4-3-15(25-16)17(21)19-12-5-8-26(22,23)10-12/h1-4,9,12H,5-8,10H2,(H,19,21)
InChIKeyPVIFMUSKCJPNHK-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.85
Rot. Bonds3

About 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide

5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide (PubChem CID 20887803) has the molecular formula C17H17ClN2O4S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
PubChem CID20887803
Molecular FormulaC17H17ClN2O4S2
Molecular Weight412.92 g/mol
Exact Mass412.03
IUPAC Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(N2CCOc3ccc(Cl)cc32)s1
InChIInChI=1S/C17H17ClN2O4S2/c18-11-1-2-14-13(9-11)20(6-7-24-14)16-4-3-15(25-16)17(21)19-12-5-8-26(22,23)10-12/h1-4,9,12H,5-8,10H2,(H,19,21)
InChIKeyPVIFMUSKCJPNHK-UHFFFAOYSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide (CID 20887803) is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(N2CCOc3ccc(Cl)cc32)s1.
What is the InChIKey of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide?
The InChIKey is PVIFMUSKCJPNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S2/c18-11-1-2-14-13(9-11)20(6-7-24-14)16-4-3-15(25-16)17(21)19-12-5-8-26(22,23)10-12/h1-4,9,12H,5-8,10H2,(H,19,21).
What are the key properties of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide?
5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothiolan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 20887803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).