6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

C26H23ClN4O3S2 — CID 157028006

About 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (PubChem CID 157028006) has the molecular formula C26H23ClN4O3S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• PubChem CID: 157028006
• Molecular Formula: C26H23ClN4O3S2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.09
• IUPAC Name: 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
• SMILES: O=C([C@H](O)c1cccc(Cl)c1)N1CCCc2nc(C3(c4cc(-c5cnsc5)cs4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C26H23ClN4O3S2/c27-18-4-1-3-15(9-18)22(32)24(34)31-8-2-5-20-19(12-31)23(33)30-25(29-20)26(6-7-26)21-10-16(13-35-21)17-11-28-36-14-17/h1,3-4,9-11,13-14,22,32H,2,5-8,12H2,(H,29,30,33)/t22-/m1/s1
• InChIKey: DBZBHJYJBSVXAN-JOCHJYFZSA-N
• XLogP: 4.70
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The IUPAC name of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one (CID 157028006) is 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one.

What is the SMILES notation for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The canonical SMILES for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is O=C([C@H](O)c1cccc(Cl)c1)N1CCCc2nc(C3(c4cc(-c5cnsc5)cs4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

The InChIKey is DBZBHJYJBSVXAN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23ClN4O3S2/c27-18-4-1-3-15(9-18)22(32)24(34)31-8-2-5-20-19(12-31)23(33)30-25(29-20)26(6-7-26)21-10-16(13-35-21)17-11-28-36-14-17/h1,3-4,9-11,13-14,22,32H,2,5-8,12H2,(H,29,30,33)/t22-/m1/s1.

What are the key properties of 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one?

6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one has a molecular weight of 539.08 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[4-(1,2-thiazol-4-yl)thiophen-2-yl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one is sourced from PubChem (CID 157028006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).