ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride

C21H22Cl2N4O3S — CID 66771999

About ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride

ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 66771999) has the molecular formula C21H22Cl2N4O3S and a molecular weight of 481.41 g/mol. Its IUPAC name is ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
• PubChem CID: 66771999
• Molecular Formula: C21H22Cl2N4O3S
• Molecular Weight: 481.41 g/mol
• Exact Mass: 480.08
• IUPAC Name: ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3cc4c(Cl)cccc4s3)cn2)C1.Cl
• InChI: InChI=1S/C21H21ClN4O3S.ClH/c1-2-29-21(28)26-9-8-14(12-26)24-19-7-6-13(11-23-19)25-20(27)18-10-15-16(22)4-3-5-17(15)30-18;/h3-7,10-11,14H,2,8-9,12H2,1H3,(H,23,24)(H,25,27);1H/t14-;/m0./s1
• InChIKey: NMOJJTNSAAFHCF-UQKRIMTDSA-N
• XLogP: 5.27
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.41
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?

The IUPAC name of ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride (CID 66771999) is ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride.

What is the SMILES notation for ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?

The canonical SMILES for ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride is CCOC(=O)N1CC[C@H](Nc2ccc(NC(=O)c3cc4c(Cl)cccc4s3)cn2)C1.Cl.

What is the InChIKey of ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?

The InChIKey is NMOJJTNSAAFHCF-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H21ClN4O3S.ClH/c1-2-29-21(28)26-9-8-14(12-26)24-19-7-6-13(11-23-19)25-20(27)18-10-15-16(22)4-3-5-17(15)30-18;/h3-7,10-11,14H,2,8-9,12H2,1H3,(H,23,24)(H,25,27);1H/t14-;/m0./s1.

What are the key properties of ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride?

ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 481.41 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[[5-[(4-chloro-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]amino]pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 66771999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).