2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate

C18H16ClFN4O3S2 — CID 6735340

IUPAC2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCCc3c(F)cccc3Cl)ncnc12
InChIInChI=1S/C18H16ClFN4O3S2/c1-10-7-28-16-15(10)21-9-22-17(16)29-8-14(25)23-24-18(26)27-6-5-11-12(19)3-2-4-13(11)20/h2-4,7,9H,5-6,8H2,1H3,(H,23,25)(H,24,26)
InChIKeyCOYKDNULAVYBPT-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.88
Rot. Bonds6

About 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate

2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (PubChem CID 6735340) has the molecular formula C18H16ClFN4O3S2 and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
PubChem CID6735340
Molecular FormulaC18H16ClFN4O3S2
Molecular Weight454.94 g/mol
Exact Mass454.03
IUPAC Name2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCCc3c(F)cccc3Cl)ncnc12
InChIInChI=1S/C18H16ClFN4O3S2/c1-10-7-28-16-15(10)21-9-22-17(16)29-8-14(25)23-24-18(26)27-6-5-11-12(19)3-2-4-13(11)20/h2-4,7,9H,5-6,8H2,1H3,(H,23,25)(H,24,26)
InChIKeyCOYKDNULAVYBPT-UHFFFAOYSA-N
XLogP3.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (CID 6735340) is 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is Cc1csc2c(SCC(=O)NNC(=O)OCCc3c(F)cccc3Cl)ncnc12.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The InChIKey is COYKDNULAVYBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S2/c1-10-7-28-16-15(10)21-9-22-17(16)29-8-14(25)23-24-18(26)27-6-5-11-12(19)3-2-4-13(11)20/h2-4,7,9H,5-6,8H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate has a molecular weight of 454.94 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is sourced from PubChem (CID 6735340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).