1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile

C25H18ClFN4O3S2 — CID 171903203

About 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile

1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 171903203) has the molecular formula C25H18ClFN4O3S2 and a molecular weight of 541.03 g/mol. Its IUPAC name is 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 171903203
• Molecular Formula: C25H18ClFN4O3S2
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.05
• IUPAC Name: 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccsc24)C(=O)N3CC2(C#N)CC2)c(Cl)cc1F
• InChI: InChI=1S/C25H18ClFN4O3S2/c1-34-19-6-14(15(26)7-16(19)27)20-8-17-22(36-20)23(32)31(18-10-29-9-13-2-5-35-21(13)18)24(33)30(17)12-25(11-28)3-4-25/h2,5-10,17,22H,3-4,12H2,1H3
• InChIKey: PEYCCAAVASLKPV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 86.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile (CID 171903203) is 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4ccsc24)C(=O)N3CC2(C#N)CC2)c(Cl)cc1F.

What is the InChIKey of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The InChIKey is PEYCCAAVASLKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O3S2/c1-34-19-6-14(15(26)7-16(19)27)20-8-17-22(36-20)23(32)31(18-10-29-9-13-2-5-35-21(13)18)24(33)30(17)12-25(11-28)3-4-25/h2,5-10,17,22H,3-4,12H2,1H3.

What are the key properties of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 541.03 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-thieno[3,2-c]pyridin-7-yl-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171903203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).