N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide

C18H19NO4S — CID 70171989

IUPACN-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1cccs1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C18H19NO4S/c1-10(20)11-6-7-13-12(9-11)15(16(21)18(2,3)23-13)19-17(22)14-5-4-8-24-14/h4-9,15-16,21H,1-3H3,(H,19,22)/t15-,16+/m1/s1
InChIKeyZCNKTYWOCJDKHP-CVEARBPZSA-N
MW345.42 g/mol
LogP2.95
Rot. Bonds3

About N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide

N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide (PubChem CID 70171989) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
PubChem CID70171989
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC NameN-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1cccs1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C18H19NO4S/c1-10(20)11-6-7-13-12(9-11)15(16(21)18(2,3)23-13)19-17(22)14-5-4-8-24-14/h4-9,15-16,21H,1-3H3,(H,19,22)/t15-,16+/m1/s1
InChIKeyZCNKTYWOCJDKHP-CVEARBPZSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide (CID 70171989) is N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide is CC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1cccs1)[C@H](O)C(C)(C)O2.
What is the InChIKey of N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide?
The InChIKey is ZCNKTYWOCJDKHP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-10(20)11-6-7-13-12(9-11)15(16(21)18(2,3)23-13)19-17(22)14-5-4-8-24-14/h4-9,15-16,21H,1-3H3,(H,19,22)/t15-,16+/m1/s1.
What are the key properties of N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide?
N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 70171989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).