N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C27H21FN4O2S2 — CID 24901714

IUPACN-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCn1cccc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C27H21FN4O2S2/c1-32-13-5-8-21(32)24-16-20-26(36-24)23(11-12-29-20)34-22-10-9-18(15-19(22)28)30-27(35)31-25(33)14-17-6-3-2-4-7-17/h2-13,15-16H,14H2,1H3,(H2,30,31,33,35)
InChIKeyRBKXLMGSZLUVAU-UHFFFAOYSA-N
MW516.62 g/mol
LogP6.29
Rot. Bonds6

About N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24901714) has the molecular formula C27H21FN4O2S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID24901714
Molecular FormulaC27H21FN4O2S2
Molecular Weight516.62 g/mol
Exact Mass516.11
IUPAC NameN-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCn1cccc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C27H21FN4O2S2/c1-32-13-5-8-21(32)24-16-20-26(36-24)23(11-12-29-20)34-22-10-9-18(15-19(22)28)30-27(35)31-25(33)14-17-6-3-2-4-7-17/h2-13,15-16H,14H2,1H3,(H2,30,31,33,35)
InChIKeyRBKXLMGSZLUVAU-UHFFFAOYSA-N
XLogP6.29
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24901714) is N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is Cn1cccc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is RBKXLMGSZLUVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2S2/c1-32-13-5-8-21(32)24-16-20-26(36-24)23(11-12-29-20)34-22-10-9-18(15-19(22)28)30-27(35)31-25(33)14-17-6-3-2-4-7-17/h2-13,15-16H,14H2,1H3,(H2,30,31,33,35).
What are the key properties of N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 516.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(1-methylpyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24901714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).