3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide

C26H37N7O2S — CID 174073485

IUPAC3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide
SMILESC=NC(=O)C=C(NCC(N)=C(CCC)C(=O)[C@H]1CCCc2sc(N)c(C#N)c21)N1CCCN(C)CC1
InChIInChI=1S/C26H37N7O2S/c1-4-7-17(25(35)18-8-5-9-21-24(18)19(15-27)26(29)36-21)20(28)16-31-22(14-23(34)30-2)33-11-6-10-32(3)12-13-33/h14,18,31H,2,4-13,16,28-29H2,1,3H3/t18-/m0/s1
InChIKeyRMSZSPOKBHLFGU-SFHVURJKSA-N
MW511.70 g/mol
LogP2.50
Rot. Bonds9

About 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide

3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide (PubChem CID 174073485) has the molecular formula C26H37N7O2S and a molecular weight of 511.70 g/mol. Its IUPAC name is 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide.

Molecular Properties

Compound Name3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide
PubChem CID174073485
Molecular FormulaC26H37N7O2S
Molecular Weight511.70 g/mol
Exact Mass511.27
IUPAC Name3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide
SMILESC=NC(=O)C=C(NCC(N)=C(CCC)C(=O)[C@H]1CCCc2sc(N)c(C#N)c21)N1CCCN(C)CC1
InChIInChI=1S/C26H37N7O2S/c1-4-7-17(25(35)18-8-5-9-21-24(18)19(15-27)26(29)36-21)20(28)16-31-22(14-23(34)30-2)33-11-6-10-32(3)12-13-33/h14,18,31H,2,4-13,16,28-29H2,1,3H3/t18-/m0/s1
InChIKeyRMSZSPOKBHLFGU-SFHVURJKSA-N
XLogP2.50
TPSA140.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.70
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168909606
(4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 174073470
(4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910116
(4S)-2-amino-4-[(Z)-1-amino-2-[9-(3-methoxycyclobutyl)-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxopurine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 172612641
2-amino-N-[amino-[4-methoxy-6-[(1-methylpyrrolidin-2-yl)methoxy]-2-pyridinyl]methylidene]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 162376007
N'-[(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-hydroxymethyl]-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-(1-prop-2-enoylpiperidin-4-yl)oxypyridine-2-carboximidamide
CID 162376043
(4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910272
(4R)-4-[(E)-3-[2-[[(E)-1-[(E)-[(2Z)-3-amino-4-phosphanylpenta-2,4-dienylidene]amino]-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]ethanimidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168911033
(4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168911049
2-amino-5-fluoro-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;propane
CID 166534138
3-amino-4-cyano-5-(4-methylpiperazin-1-yl)-N-prop-2-enylthiophene-2-carboxamide
CID 103419340
4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide
CID 78830220

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide?
The IUPAC name of 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide (CID 174073485) is 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide.
What is the SMILES notation for 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide?
The canonical SMILES for 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide is C=NC(=O)C=C(NCC(N)=C(CCC)C(=O)[C@H]1CCCc2sc(N)c(C#N)c21)N1CCCN(C)CC1.
What is the InChIKey of 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide?
The InChIKey is RMSZSPOKBHLFGU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37N7O2S/c1-4-7-17(25(35)18-8-5-9-21-24(18)19(15-27)26(29)36-21)20(28)16-31-22(14-23(34)30-2)33-11-6-10-32(3)12-13-33/h14,18,31H,2,4-13,16,28-29H2,1,3H3/t18-/m0/s1.
What are the key properties of 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide?
3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide has a molecular weight of 511.70 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide is sourced from PubChem (CID 174073485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).