1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea

C27H21N5OS3 — CID 139233078

About 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea

1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (PubChem CID 139233078) has the molecular formula C27H21N5OS3 and a molecular weight of 527.70 g/mol. Its IUPAC name is 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

• Compound Name: 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
• PubChem CID: 139233078
• Molecular Formula: C27H21N5OS3
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.09
• IUPAC Name: 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
• SMILES: N#Cc1c(SCC(=O)NNC(=S)Nc2ccccc2)nc2c(c1-c1cccs1)CCc1ccccc1-2
• InChI: InChI=1S/C27H21N5OS3/c28-15-21-24(22-11-6-14-35-22)20-13-12-17-7-4-5-10-19(17)25(20)30-26(21)36-16-23(33)31-32-27(34)29-18-8-2-1-3-9-18/h1-11,14H,12-13,16H2,(H,31,33)(H2,29,32,34)
• InChIKey: QQQBXIOZENPIRR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 89.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?

The IUPAC name of 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (CID 139233078) is 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.

What is the SMILES notation for 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?

The canonical SMILES for 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is N#Cc1c(SCC(=O)NNC(=S)Nc2ccccc2)nc2c(c1-c1cccs1)CCc1ccccc1-2.

What is the InChIKey of 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?

The InChIKey is QQQBXIOZENPIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5OS3/c28-15-21-24(22-11-6-14-35-22)20-13-12-17-7-4-5-10-19(17)25(20)30-26(21)36-16-23(33)31-32-27(34)29-18-8-2-1-3-9-18/h1-11,14H,12-13,16H2,(H,31,33)(H2,29,32,34).

What are the key properties of 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?

1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea has a molecular weight of 527.70 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 139233078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).