N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

About N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 9437588) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound Name	N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID	9437588
Molecular Formula	C22H25N3O3S
Molecular Weight	411.53 g/mol
Exact Mass	411.16
IUPAC Name	N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILES	C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cc3c(s2)CCCCC3)C1=O
InChI	InChI=1S/C22H25N3O3S/c1-22(13-12-15-8-4-2-5-9-15)20(27)25(21(28)23-22)24-19(26)18-14-16-10-6-3-7-11-17(16)29-18/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,23,28)(H,24,26)/t22-/m0/s1
InChIKey	KTEIYMUVVSTCNK-QFIPXVFZSA-N
XLogP	3.61
TPSA	78.51 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The IUPAC name of N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 9437588) is N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

What is the SMILES notation for N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The canonical SMILES for N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cc3c(s2)CCCCC3)C1=O.

What is the InChIKey of N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

The InChIKey is KTEIYMUVVSTCNK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(13-12-15-8-4-2-5-9-15)20(27)25(21(28)23-22)24-19(26)18-14-16-10-6-3-7-11-17(16)29-18/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,23,28)(H,24,26)/t22-/m0/s1.

What are the key properties of N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?

N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9437588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).