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

C24H22N4O4S2 — CID 6735162

IUPAC(3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCc3cccc(OCc4ccccc4)c3)ncnc12
InChIInChI=1S/C24H22N4O4S2/c1-16-13-33-22-21(16)25-15-26-23(22)34-14-20(29)27-28-24(30)32-12-18-8-5-9-19(10-18)31-11-17-6-3-2-4-7-17/h2-10,13,15H,11-12,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyFJOKEMNBAGEGMA-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.63
Rot. Bonds8

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

(3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (PubChem CID 6735162) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.

Molecular Properties

Compound Name(3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
PubChem CID6735162
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name(3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate
SMILESCc1csc2c(SCC(=O)NNC(=O)OCc3cccc(OCc4ccccc4)c3)ncnc12
InChIInChI=1S/C24H22N4O4S2/c1-16-13-33-22-21(16)25-15-26-23(22)34-14-20(29)27-28-24(30)32-12-18-8-5-9-19(10-18)31-11-17-6-3-2-4-7-17/h2-10,13,15H,11-12,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyFJOKEMNBAGEGMA-UHFFFAOYSA-N
XLogP4.63
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The IUPAC name of (3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate (CID 6735162) is (3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate.
What is the SMILES notation for (3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The canonical SMILES for (3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is Cc1csc2c(SCC(=O)NNC(=O)OCc3cccc(OCc4ccccc4)c3)ncnc12.
What is the InChIKey of (3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
The InChIKey is FJOKEMNBAGEGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-16-13-33-22-21(16)25-15-26-23(22)34-14-20(29)27-28-24(30)32-12-18-8-5-9-19(10-18)31-11-17-6-3-2-4-7-17/h2-10,13,15H,11-12,14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of (3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate?
(3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate has a molecular weight of 494.60 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylmethoxyphenyl)methyl N-[[2-(7-methylthieno[3,2-d]pyrimidin-4-yl)sulfanylacetyl]amino]carbamate is sourced from PubChem (CID 6735162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).