tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate

C20H23N5O4S2 — CID 11510941

IUPACtert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)C)c(N)c23)c1
InChIInChI=1S/C20H23N5O4S2/c1-20(2,3)29-19(27)25-24-16(26)15-13(21)12-14(10-7-6-8-11(9-10)28-4)22-18(30-5)23-17(12)31-15/h6-9H,21H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyUZMOAPIYTTWUSW-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate

tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate (PubChem CID 11510941) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate
PubChem CID11510941
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Nametert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)C)c(N)c23)c1
InChIInChI=1S/C20H23N5O4S2/c1-20(2,3)29-19(27)25-24-16(26)15-13(21)12-14(10-7-6-8-11(9-10)28-4)22-18(30-5)23-17(12)31-15/h6-9H,21H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyUZMOAPIYTTWUSW-UHFFFAOYSA-N
XLogP3.84
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate (CID 11510941) is tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate is COc1cccc(-c2nc(SC)nc3sc(C(=O)NNC(=O)OC(C)(C)C)c(N)c23)c1.
What is the InChIKey of tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate?
The InChIKey is UZMOAPIYTTWUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-20(2,3)29-19(27)25-24-16(26)15-13(21)12-14(10-7-6-8-11(9-10)28-4)22-18(30-5)23-17(12)31-15/h6-9H,21H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate?
tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate has a molecular weight of 461.57 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-amino-4-(3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carbonyl]amino]carbamate is sourced from PubChem (CID 11510941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).