N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide

C23H23N3O3S2 — CID 43062699

IUPACN-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C23H23N3O3S2/c27-21(18-4-3-12-29-18)24-15-5-7-16(8-6-15)25-22(28)20-17-9-13-30-14-19(17)31-23(20)26-10-1-2-11-26/h1-2,5-8,10-11,18H,3-4,9,12-14H2,(H,24,27)(H,25,28)
InChIKeyLTZRMLSYINHGPL-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.70
Rot. Bonds5

About N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide

N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide (PubChem CID 43062699) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide
PubChem CID43062699
Molecular FormulaC23H23N3O3S2
Molecular Weight453.59 g/mol
Exact Mass453.12
IUPAC NameN-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C23H23N3O3S2/c27-21(18-4-3-12-29-18)24-15-5-7-16(8-6-15)25-22(28)20-17-9-13-30-14-19(17)31-23(20)26-10-1-2-11-26/h1-2,5-8,10-11,18H,3-4,9,12-14H2,(H,24,27)(H,25,28)
InChIKeyLTZRMLSYINHGPL-UHFFFAOYSA-N
XLogP4.70
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-2-oxopiperidin-3-yl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 94364027
N-phenyloxolane-2-carboxamide
CID 3453643
[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 36706847
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 17401502
N-(4-anilinophenyl)oxolane-2-carboxamide
CID 4690010
N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26720387
(2S)-N-[4-[(2-iodobenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 37396701
(2S)-N-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 1245791
N-(4-benzoylphenyl)oxolane-2-carboxamide
CID 11839657
(2S)-N-[4-[(3-fluorobenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 37396645
N-[4-[benzyl(methyl)amino]phenyl]oxolane-2-carboxamide
CID 112982284
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 71889911

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide (CID 43062699) is N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide is O=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1c(-n2cccc2)sc2c1CCSC2.
What is the InChIKey of N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide?
The InChIKey is LTZRMLSYINHGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c27-21(18-4-3-12-29-18)24-15-5-7-16(8-6-15)25-22(28)20-17-9-13-30-14-19(17)31-23(20)26-10-1-2-11-26/h1-2,5-8,10-11,18H,3-4,9,12-14H2,(H,24,27)(H,25,28).
What are the key properties of N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide?
N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 43062699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).