1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea

C22H28N4O3S — CID 59969976

IUPAC1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
SMILESCc1cc2cc(NC(=S)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIInChI=1S/C22H28N4O3S/c1-15-12-16-13-17(7-8-19(16)29-15)23-22(30)24-18-6-2-3-11-26(21(18)28)14-20(27)25-9-4-5-10-25/h7-8,12-13,18H,2-6,9-11,14H2,1H3,(H2,23,24,30)/t18-/m0/s1
InChIKeyNVHXOYHZZXQWOH-SFHVURJKSA-N
MW428.56 g/mol
LogP3.03
Rot. Bonds4

About 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea

1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea (PubChem CID 59969976) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
PubChem CID59969976
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
SMILESCc1cc2cc(NC(=S)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIInChI=1S/C22H28N4O3S/c1-15-12-16-13-17(7-8-19(16)29-15)23-22(30)24-18-6-2-3-11-26(21(18)28)14-20(27)25-9-4-5-10-25/h7-8,12-13,18H,2-6,9-11,14H2,1H3,(H2,23,24,30)/t18-/m0/s1
InChIKeyNVHXOYHZZXQWOH-SFHVURJKSA-N
XLogP3.03
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid
CID 59049401
ditert-butyl 2-[[(2-methyl-1-benzofuran-5-yl)amino]-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedioate
CID 59049369
1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945850
(E)-2-cyano-N-(2-hydroxyethyl)-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enamide
CID 59049485
1-(4-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945861
1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59873473
4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N,N-dimethylbenzamide
CID 70030289
1-(3-iodophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945856
3-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N,N-dimethylbenzamide
CID 70030349
4-[2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 70030082
3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide
CID 70029957
4-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 70030081

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea (CID 59969976) is 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea.
What is the SMILES notation for 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The canonical SMILES for 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea is Cc1cc2cc(NC(=S)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1.
What is the InChIKey of 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
The InChIKey is NVHXOYHZZXQWOH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15-12-16-13-17(7-8-19(16)29-15)23-22(30)24-18-6-2-3-11-26(21(18)28)14-20(27)25-9-4-5-10-25/h7-8,12-13,18H,2-6,9-11,14H2,1H3,(H2,23,24,30)/t18-/m0/s1.
What are the key properties of 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea?
1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea has a molecular weight of 428.56 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea is sourced from PubChem (CID 59969976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).