(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

C33H45FN7PS — CID 168911033

About (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

(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 (PubChem CID 168911033) has the molecular formula C33H45FN7PS and a molecular weight of 621.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 168911033
• Molecular Formula: C33H45FN7PS
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.32
• IUPAC Name: (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
• SMILES: [H]/N=C(C/N=C(/C=C(N=C)/N=C/C=C(\N)C(=C)P)CC[C@@H]1CCCN1C)/C(CCC)=C(\C)[C@H]1CCCc2sc(F)c(C#N)c21
• InChI: InChI=1S/C33H45FN7PS/c1-6-9-25(21(2)26-11-7-12-30-32(26)27(19-35)33(34)43-30)29(37)20-40-23(13-14-24-10-8-17-41(24)5)18-31(38-4)39-16-15-28(36)22(3)42/h15-16,18,24,26,37H,3-4,6-14,17,20,36,42H2,1-2,5H3/b25-21+,28-15-,31-18+,37-29+,39-16+,40-23+/t24-,26+/m0/s1
• InChIKey: YQVPTVQZJGMNDQ-VVXUAQDFSA-N
• XLogP: 7.47
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C(C/N=C(/C=C(N=C)/N=C/C=C(\N)C(=C)P)CC[C@@H]1CCCN1C)/C(CCC)=C(\C)[C@H]1CCCc2sc(F)c(C#N)c21.

What is the InChIKey of (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?

The InChIKey is YQVPTVQZJGMNDQ-VVXUAQDFSA-N. The full InChI is InChI=1S/C33H45FN7PS/c1-6-9-25(21(2)26-11-7-12-30-32(26)27(19-35)33(34)43-30)29(37)20-40-23(13-14-24-10-8-17-41(24)5)18-31(38-4)39-16-15-28(36)22(3)42/h15-16,18,24,26,37H,3-4,6-14,17,20,36,42H2,1-2,5H3/b25-21+,28-15-,31-18+,37-29+,39-16+,40-23+/t24-,26+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 621.81 g/mol, XLogP of 7.47, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 168911033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).