5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide

C20H23ClN4O4S3 — CID 40850130

About 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 40850130) has the molecular formula C20H23ClN4O4S3 and a molecular weight of 515.08 g/mol. Its IUPAC name is 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
• PubChem CID: 40850130
• Molecular Formula: C20H23ClN4O4S3
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.06
• IUPAC Name: 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
• SMILES: CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)n1
• InChI: InChI=1S/C20H23ClN4O4S3/c1-10-3-4-12-14(7-10)31-19(15(12)17(26)23-11-5-6-32(28,29)9-11)25-18(27)16-13(21)8-22-20(24-16)30-2/h8,10-11H,3-7,9H2,1-2H3,(H,23,26)(H,25,27)/t10-,11+/m1/s1
• InChIKey: IMWUMOJWRGHUJU-MNOVXSKESA-N
• XLogP: 3.21
• TPSA: 118.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?

The IUPAC name of 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 40850130) is 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide.

What is the SMILES notation for 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?

The canonical SMILES for 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)n1.

What is the InChIKey of 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?

The InChIKey is IMWUMOJWRGHUJU-MNOVXSKESA-N. The full InChI is InChI=1S/C20H23ClN4O4S3/c1-10-3-4-12-14(7-10)31-19(15(12)17(26)23-11-5-6-32(28,29)9-11)25-18(27)16-13(21)8-22-20(24-16)30-2/h8,10-11H,3-7,9H2,1-2H3,(H,23,26)(H,25,27)/t10-,11+/m1/s1.

What are the key properties of 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?

5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 515.08 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 40850130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).