(4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C20H22ClN5S — CID 168910116

About (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168910116) has the molecular formula C20H22ClN5S and a molecular weight of 399.95 g/mol. Its IUPAC name is (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168910116
• Molecular Formula: C20H22ClN5S
• Molecular Weight: 399.95 g/mol
• Exact Mass: 399.13
• IUPAC Name: (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: [H]/N=C(C(\CCC)=C(/C)c1ccnc(Cl)n1)/[C@H]1CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C20H22ClN5S/c1-3-5-12(11(2)15-8-9-25-20(21)26-15)18(23)13-6-4-7-16-17(13)14(10-22)19(24)27-16/h8-9,13,23H,3-7,24H2,1-2H3/b12-11+,23-18+/t13-/m0/s1
• InChIKey: MGFHVHYHBPCIDR-HMBDSIRGSA-N
• XLogP: 5.36
• TPSA: 99.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.95
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168910116) is (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is [H]/N=C(C(\CCC)=C(/C)c1ccnc(Cl)n1)/[C@H]1CCCc2sc(N)c(C#N)c21.

What is the InChIKey of (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is MGFHVHYHBPCIDR-HMBDSIRGSA-N. The full InChI is InChI=1S/C20H22ClN5S/c1-3-5-12(11(2)15-8-9-25-20(21)26-15)18(23)13-6-4-7-16-17(13)14(10-22)19(24)27-16/h8-9,13,23H,3-7,24H2,1-2H3/b12-11+,23-18+/t13-/m0/s1.

What are the key properties of (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 399.95 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168910116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).