ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate

C19H18N4O4S2 — CID 135703502

IUPACethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C19H18N4O4S2/c1-2-27-18(26)17-12(8-13(29-17)11-6-4-3-5-7-11)21-16(25)10-28-19-22-14(20)9-15(24)23-19/h3-9H,2,10H2,1H3,(H,21,25)(H3,20,22,23,24)
InChIKeyXVLDZCNVUKSJMJ-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.99
Rot. Bonds7

About ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 135703502) has the molecular formula C19H18N4O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
PubChem CID135703502
Molecular FormulaC19H18N4O4S2
Molecular Weight430.51 g/mol
Exact Mass430.08
IUPAC Nameethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C19H18N4O4S2/c1-2-27-18(26)17-12(8-13(29-17)11-6-4-3-5-7-11)21-16(25)10-28-19-22-14(20)9-15(24)23-19/h3-9H,2,10H2,1H3,(H,21,25)(H3,20,22,23,24)
InChIKeyXVLDZCNVUKSJMJ-UHFFFAOYSA-N
XLogP2.99
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2120556
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
ethyl 3-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16530589
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 135990099
methyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 135713530
ethyl 3-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 41139431
ethyl 2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 136685971
ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate
CID 41324904
ethyl 3,4-dimethyl-5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 135470151
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 135514872

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate (CID 135703502) is ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
The InChIKey is XVLDZCNVUKSJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2/c1-2-27-18(26)17-12(8-13(29-17)11-6-4-3-5-7-11)21-16(25)10-28-19-22-14(20)9-15(24)23-19/h3-9H,2,10H2,1H3,(H,21,25)(H3,20,22,23,24).
What are the key properties of ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate?
ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 135703502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).