[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate

C29H38N4O4S — CID 66586630

IUPAC[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate
SMILESCc1cc(C(=O)N2CCCCc3sccc32)ccc1COC(=O)N1CC(C)C[C@H]1C(=O)N1CCCNCC1
InChIInChI=1S/C29H38N4O4S/c1-20-16-25(28(35)31-12-5-10-30-11-14-31)33(18-20)29(36)37-19-23-8-7-22(17-21(23)2)27(34)32-13-4-3-6-26-24(32)9-15-38-26/h7-9,15,17,20,25,30H,3-6,10-14,16,18-19H2,1-2H3/t20?,25-/m0/s1
InChIKeyGXPFAXGRCRNGKI-KUXBLMNESA-N
MW538.71 g/mol
LogP4.21
Rot. Bonds4

About [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate

[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 66586630) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID66586630
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC Name[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate
SMILESCc1cc(C(=O)N2CCCCc3sccc32)ccc1COC(=O)N1CC(C)C[C@H]1C(=O)N1CCCNCC1
InChIInChI=1S/C29H38N4O4S/c1-20-16-25(28(35)31-12-5-10-30-11-14-31)33(18-20)29(36)37-19-23-8-7-22(17-21(23)2)27(34)32-13-4-3-6-26-24(32)9-15-38-26/h7-9,15,17,20,25,30H,3-6,10-14,16,18-19H2,1-2H3/t20?,25-/m0/s1
InChIKeyGXPFAXGRCRNGKI-KUXBLMNESA-N
XLogP4.21
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

ethane;[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl 4-(cyclopropylmethyl)piperazine-1-carboxylate
CID 142213337
(2R)-2-(4-methyl-1,4-diazepane-1-carbonyl)-N-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl]-3-sulfanylidenepyrrolidine-1-carboxamide
CID 87273766
tert-butyl 4-[[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 69210112
[4-(3-methylbutoxy)phenyl]-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)methanone
CID 54386957
N-[5-(1,4-diazepane-1-carbonyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23911294
2-(9H-fluoren-9-yl)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]acetamide
CID 139709980
2-(furan-2-yl)-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]acetamide
CID 139785119
[4-(aminomethyl)-3-methylphenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 15896086
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134
N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 23962906
(2,4,6-trimethylphenyl)methyl 1,4-diazepane-1-carboxylate
CID 90924240
1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119414809

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate (CID 66586630) is [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate is Cc1cc(C(=O)N2CCCCc3sccc32)ccc1COC(=O)N1CC(C)C[C@H]1C(=O)N1CCCNCC1.
What is the InChIKey of [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is GXPFAXGRCRNGKI-KUXBLMNESA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-20-16-25(28(35)31-12-5-10-30-11-14-31)33(18-20)29(36)37-19-23-8-7-22(17-21(23)2)27(34)32-13-4-3-6-26-24(32)9-15-38-26/h7-9,15,17,20,25,30H,3-6,10-14,16,18-19H2,1-2H3/t20?,25-/m0/s1.
What are the key properties of [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate?
[2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 538.71 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]methyl (2S)-2-(1,4-diazepane-1-carbonyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66586630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).