N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C20H23N5O3S2 — CID 110502946

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110502946) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 110502946
• Molecular Formula: C20H23N5O3S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.12
• IUPAC Name: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)sc2nc(CN(C)C)[nH]c(=O)c12
• InChI: InChI=1S/C20H23N5O3S2/c1-9-13-17(27)22-12(8-25(2)3)23-19(13)30-15(9)18(28)24-20-14(16(21)26)10-6-4-5-7-11(10)29-20/h4-8H2,1-3H3,(H2,21,26)(H,24,28)(H,22,23,27)
• InChIKey: OJKZMDYKFVVMKT-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 110502946) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)sc2nc(CN(C)C)[nH]c(=O)c12.

What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is OJKZMDYKFVVMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-9-13-17(27)22-12(8-25(2)3)23-19(13)30-15(9)18(28)24-20-14(16(21)26)10-6-4-5-7-11(10)29-20/h4-8H2,1-3H3,(H2,21,26)(H,24,28)(H,22,23,27).

What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110502946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).