[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate

C19H16ClN5O2S — CID 130442800

IUPAC[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(Cl)c1)Oc1sccc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C19H16ClN5O2S/c20-13-3-1-2-12(10-13)4-7-22-19(26)27-18-15(6-9-28-18)25-17-14-5-8-21-16(14)23-11-24-17/h1-3,5-6,8-11H,4,7H2,(H,22,26)(H2,21,23,24,25)
InChIKeyRJOGPGQGOPTVNO-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.75
Rot. Bonds6

About [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate

[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate (PubChem CID 130442800) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate
PubChem CID130442800
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(Cl)c1)Oc1sccc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C19H16ClN5O2S/c20-13-3-1-2-12(10-13)4-7-22-19(26)27-18-15(6-9-28-18)25-17-14-5-8-21-16(14)23-11-24-17/h1-3,5-6,8-11H,4,7H2,(H,22,26)(H2,21,23,24,25)
InChIKeyRJOGPGQGOPTVNO-UHFFFAOYSA-N
XLogP4.75
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate?
The IUPAC name of [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate (CID 130442800) is [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate?
The canonical SMILES for [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate is O=C(NCCc1cccc(Cl)c1)Oc1sccc1Nc1ncnc2[nH]ccc12.
What is the InChIKey of [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate?
The InChIKey is RJOGPGQGOPTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c20-13-3-1-2-12(10-13)4-7-22-19(26)27-18-15(6-9-28-18)25-17-14-5-8-21-16(14)23-11-24-17/h1-3,5-6,8-11H,4,7H2,(H,22,26)(H2,21,23,24,25).
What are the key properties of [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate?
[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate has a molecular weight of 413.89 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophen-2-yl] N-[2-(3-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 130442800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).