2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride

C21H27Cl2N5O3S — CID 118307259

About 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride (PubChem CID 118307259) has the molecular formula C21H27Cl2N5O3S and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride
• PubChem CID: 118307259
• Molecular Formula: C21H27Cl2N5O3S
• Molecular Weight: 500.45 g/mol
• Exact Mass: 499.12
• IUPAC Name: 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride
• SMILES: CN(C)C(=O)CC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[Cl-]
• InChI: InChI=1S/C21H26ClN5O3S.ClH/c1-26(2)17(28)9-11-27(3)10-8-15-16(12-27)31-20(18(15)19(23)29)25-21(30)24-14-6-4-13(22)5-7-14;/h4-7H,8-12H2,1-3H3,(H3-,23,24,25,29,30);1H
• InChIKey: DHCRNUMRZCHZHQ-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride?

The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride (CID 118307259) is 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride.

What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride?

The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride is CN(C)C(=O)CC[N+]1(C)CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.[Cl-].

What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride?

The InChIKey is DHCRNUMRZCHZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S.ClH/c1-26(2)17(28)9-11-27(3)10-8-15-16(12-27)31-20(18(15)19(23)29)25-21(30)24-14-6-4-13(22)5-7-14;/h4-7H,8-12H2,1-3H3,(H3-,23,24,25,29,30);1H.

What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride?

2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride has a molecular weight of 500.45 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoylamino]-6-[3-(dimethylamino)-3-oxopropyl]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide chloride is sourced from PubChem (CID 118307259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).