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

C18H17BrN4O3S2 — CID 6735134

IUPAC2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCCc3ccccc3Br)ncnc12
InChIInChI=1S/C18H17BrN4O3S2/c1-11-8-27-16-15(11)20-10-21-17(16)28-9-14(24)22-23-18(25)26-7-6-12-4-2-3-5-13(12)19/h2-5,8,10H,6-7,9H2,1H3,(H,22,24)(H,23,25)
InChIKeyPYNSDMNQLHWCBM-UHFFFAOYSA-N
MW481.40 g/mol
LogP3.85
Rot. Bonds6

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

2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (PubChem CID 6735134) has the molecular formula C18H17BrN4O3S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.

Molecular Properties

Compound Name2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
PubChem CID6735134
Molecular FormulaC18H17BrN4O3S2
Molecular Weight481.40 g/mol
Exact Mass479.99
IUPAC Name2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCCc3ccccc3Br)ncnc12
InChIInChI=1S/C18H17BrN4O3S2/c1-11-8-27-16-15(11)20-10-21-17(16)28-9-14(24)22-23-18(25)26-7-6-12-4-2-3-5-13(12)19/h2-5,8,10H,6-7,9H2,1H3,(H,22,24)(H,23,25)
InChIKeyPYNSDMNQLHWCBM-UHFFFAOYSA-N
XLogP3.85
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 53.85
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-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The IUPAC name of 2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (CID 6735134) is 2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.
What is the SMILES notation for 2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The canonical SMILES for 2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is Cc1csc2c(SCC(=O)NNC(=O)OCCc3ccccc3Br)ncnc12.
What is the InChIKey of 2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The InChIKey is PYNSDMNQLHWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S2/c1-11-8-27-16-15(11)20-10-21-17(16)28-9-14(24)22-23-18(25)26-7-6-12-4-2-3-5-13(12)19/h2-5,8,10H,6-7,9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate has a molecular weight of 481.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)ethyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is sourced from PubChem (CID 6735134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).