N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

C20H20N2O3S2 — CID 42580784

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESNC(=O)c1c(NC(=O)C2=C(c3ccccc3)SCCO2)sc2c1CCCC2
InChIInChI=1S/C20H20N2O3S2/c21-18(23)15-13-8-4-5-9-14(13)27-20(15)22-19(24)16-17(26-11-10-25-16)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,21,23)(H,22,24)
InChIKeyRQFAZJGKBDRFSA-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.80
Rot. Bonds4

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 42580784) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID42580784
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESNC(=O)c1c(NC(=O)C2=C(c3ccccc3)SCCO2)sc2c1CCCC2
InChIInChI=1S/C20H20N2O3S2/c21-18(23)15-13-8-4-5-9-14(13)27-20(15)22-19(24)16-17(26-11-10-25-16)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,21,23)(H,22,24)
InChIKeyRQFAZJGKBDRFSA-UHFFFAOYSA-N
XLogP3.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(5-phenyl-2,3-dihydro-1,4-oxathiine-6-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42535553
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3268268
2-(3-phenylprop-2-enoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 953842
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(3-chlorophenyl)furan-2-carboxamide
CID 1326184
2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325782
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 42580784) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is NC(=O)c1c(NC(=O)C2=C(c3ccccc3)SCCO2)sc2c1CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is RQFAZJGKBDRFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c21-18(23)15-13-8-4-5-9-14(13)27-20(15)22-19(24)16-17(26-11-10-25-16)12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,21,23)(H,22,24).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 42580784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).