2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid

C25H21N5O5S2 — CID 91043482

IUPAC2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCNC(=O)O)cc4)c(C)c23)C1=O
InChIInChI=1S/C25H21N5O5S2/c1-13-12-18(31)30(24(13)32)29-22-19-14(2)20(37-23(19)28-21(27-22)17-4-3-11-36-17)15-5-7-16(8-6-15)35-10-9-26-25(33)34/h3-8,11-12,26H,9-10H2,1-2H3,(H,33,34)(H,27,28,29)
InChIKeyCJWBIHBABDUFSV-UHFFFAOYSA-N
MW535.61 g/mol
LogP4.68
Rot. Bonds8

About 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid

2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid (PubChem CID 91043482) has the molecular formula C25H21N5O5S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid
PubChem CID91043482
Molecular FormulaC25H21N5O5S2
Molecular Weight535.61 g/mol
Exact Mass535.10
IUPAC Name2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid
SMILESCC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCNC(=O)O)cc4)c(C)c23)C1=O
InChIInChI=1S/C25H21N5O5S2/c1-13-12-18(31)30(24(13)32)29-22-19-14(2)20(37-23(19)28-21(27-22)17-4-3-11-36-17)15-5-7-16(8-6-15)35-10-9-26-25(33)34/h3-8,11-12,26H,9-10H2,1-2H3,(H,33,34)(H,27,28,29)
InChIKeyCJWBIHBABDUFSV-UHFFFAOYSA-N
XLogP4.68
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid?
The IUPAC name of 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid (CID 91043482) is 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCNC(=O)O)cc4)c(C)c23)C1=O.
What is the InChIKey of 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid?
The InChIKey is CJWBIHBABDUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5S2/c1-13-12-18(31)30(24(13)32)29-22-19-14(2)20(37-23(19)28-21(27-22)17-4-3-11-36-17)15-5-7-16(8-6-15)35-10-9-26-25(33)34/h3-8,11-12,26H,9-10H2,1-2H3,(H,33,34)(H,27,28,29).
What are the key properties of 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid?
2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid has a molecular weight of 535.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-6-yl]phenoxy]ethylcarbamic acid is sourced from PubChem (CID 91043482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).